Cyhalothrin_CONF210_octanol

Title:	Cyhalothrin_CONF210_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455910
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF210_octanol
Cl	3.463071	-4.344789	0.971890
F	5.616004	-4.730220	-1.045809
F	4.490012	-4.080611	-2.761313
F	3.872550	-5.822738	-1.657096
O	-1.414290	-0.770720	-0.928931
O	-0.540990	-1.242541	1.081382
O	-2.851136	3.463839	2.103399
N	-4.273535	-2.117719	-1.900309
C	2.073124	-0.280939	-0.372387
C	2.069826	-1.776342	-0.207488
C	0.876900	-1.083295	-0.839778
C	2.000459	0.555636	0.881554
C	2.903492	0.360897	-1.457603
C	2.900715	-2.640483	-1.046008
C	-0.397556	-1.056060	-0.098635
C	3.533601	-3.737140	-0.644440
C	-2.726682	-0.666522	-0.375680
C	4.379362	-4.590600	-1.535022
C	-3.145702	0.780279	-0.305294
C	-3.591910	-1.470222	-1.240540
C	-2.828121	1.493667	0.844024
C	-3.771105	1.413932	-1.371346
C	-3.149843	2.840482	0.929793
C	-4.098368	2.757614	-1.266566
C	-3.798260	3.478461	-0.121862
C	-2.527852	4.795550	2.116946
C	-3.089518	5.575350	3.116804
C	-1.626472	5.340656	1.210481
C	-2.745499	6.916979	3.208516
C	-1.302369	6.686064	1.306239
C	-1.858068	7.479089	2.301658
H	1.909580	-2.116484	0.808914
H	0.774487	-1.171398	-1.915357
H	1.521748	0.047896	1.715401
H	3.011181	0.818245	1.198630
H	1.462195	1.486985	0.695387
H	2.544419	1.373503	-1.648960
H	3.947717	0.433559	-1.148481
H	2.869633	-0.176805	-2.404208
H	3.010491	-2.361690	-2.087073
H	-2.764988	-1.116089	0.620676
H	-2.336019	1.006722	1.677648
H	-4.016450	0.873409	-2.276968
H	-4.602431	3.252376	-2.086168
H	-4.076900	4.522264	-0.054464
H	-3.785549	5.134161	3.819355
H	-1.177329	4.728004	0.438517
H	-3.181684	7.524527	3.990978
H	-0.604038	7.113536	0.598264
H	-1.598186	8.527144	2.371188

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.728217
F2	C18	1.337201
F3	C18	1.332712
F4	C18	1.337881
O5	C17	1.428046
O5	C15	1.343339
O6	C15	1.203241
O7	C26	1.370456
O7	C23	1.362039
N8	C20	1.148547
C9	C11	1.514325
C9	C13	1.509688
C9	C12	1.509141
C9	C10	1.504471
C10	C11	1.517622
C10	H32	1.083720
C10	C14	1.462953
C11	C15	1.474542
C11	H33	1.084030
C12	H34	1.087320
C12	H35	1.091357
C12	H36	1.091695
C13	H39	1.089188
C13	H38	1.091440
C13	H37	1.091294
C14	H40	1.083325
C14	C16	1.328329
C16	C18	1.495608
C17	H41	1.093756
C17	C19	1.507901
C17	C20	1.463740
C19	C21	1.389501
C19	C22	1.388925
C21	H42	1.083609
C21	C23	1.387362
C22	H43	1.082825
C22	C24	1.386925
C23	C25	1.390482
C24	H44	1.081950
C24	C25	1.385652
C25	H45	1.082454
C26	C28	1.389714
C26	C27	1.386821
C27	C29	1.388066
C27	H46	1.082906
C28	H47	1.083051
C28	C30	1.387204
C29	C31	1.387765
C29	H48	1.082413
C30	C31	1.388722
C30	H49	1.082417
C31	H50	1.082032

Solvation input


CPCM Dielectric	-0.03165917Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.18968636	Eh
Nuclear Repulsion	3026.56937063	Eh
Electronic Energy	-4954.75905699	Eh
One Electron Energy	-8659.60641531	Eh
Two Electron Energy	3704.84735832	Eh
Potential Energy	-3849.79454483	Eh
Kinetic Energy	1921.60485847	Eh
Virial Ratio	2.00342673
Dispersion correction	-0.023803988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.50635	24.95411	0.44776
y	56.82808	-53.38716	3.44092
z	7.67726	-7.92139	-0.24412
μ [Debye]			8.84166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18968636	Eh
Final Single Point Energy	-1928.21349035
CPCM Dielectric	-0.03165917	Eh
Nuclear Repulsion	3026.56937063	Eh
Dispersion correction	-0.023803988	Eh

Report data

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